1-(difluoromethyl)-4H-imidazol-5-one

C4H4F2N2O — CID 173379035

IUPAC1-(difluoromethyl)-4H-imidazol-5-one
SMILESO=C1CN=CN1C(F)F
InChIInChI=1S/C4H4F2N2O/c5-4(6)8-2-7-1-3(8)9/h2,4H,1H2
InChIKeyXBADRGRDLVOJDF-UHFFFAOYSA-N
MW134.09 g/mol
LogP0.08
Rot. Bonds1

About 1-(difluoromethyl)-4H-imidazol-5-one

1-(difluoromethyl)-4H-imidazol-5-one (PubChem CID 173379035) has the molecular formula C4H4F2N2O and a molecular weight of 134.09 g/mol. Its IUPAC name is 1-(difluoromethyl)-4H-imidazol-5-one.

Molecular Properties

Compound Name1-(difluoromethyl)-4H-imidazol-5-one
PubChem CID173379035
Molecular FormulaC4H4F2N2O
Molecular Weight134.09 g/mol
Exact Mass134.03
IUPAC Name1-(difluoromethyl)-4H-imidazol-5-one
SMILESO=C1CN=CN1C(F)F
InChIInChI=1S/C4H4F2N2O/c5-4(6)8-2-7-1-3(8)9/h2,4H,1H2
InChIKeyXBADRGRDLVOJDF-UHFFFAOYSA-N
XLogP0.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4H-imidazol-5-one?
The IUPAC name of 1-(difluoromethyl)-4H-imidazol-5-one (CID 173379035) is 1-(difluoromethyl)-4H-imidazol-5-one.
What is the SMILES notation for 1-(difluoromethyl)-4H-imidazol-5-one?
The canonical SMILES for 1-(difluoromethyl)-4H-imidazol-5-one is O=C1CN=CN1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-4H-imidazol-5-one?
The InChIKey is XBADRGRDLVOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2O/c5-4(6)8-2-7-1-3(8)9/h2,4H,1H2.
What are the key properties of 1-(difluoromethyl)-4H-imidazol-5-one?
1-(difluoromethyl)-4H-imidazol-5-one has a molecular weight of 134.09 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4H-imidazol-5-one is sourced from PubChem (CID 173379035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).